Modulated Magnetic, Electronic, and Optical Properties of Vanadium-Doped LaAlO3: A First-Principles Study

The optoelectronic and magnetic features of La1-xVxAlO3(x = 12.5, 25, 50, 75%) perovskites are investigated within density functional theory (DFT) using generalized gradient approximation by Perdew-Burke-Ernzerhof (PBE-GGA). The effect of different percentages of vanadium (V) substitution on the properties of LaAlO3 is studied and stability is confirmed through formation energies. The spin-polarized band structure of La1-xVxAlO3 (x = 12.5, 25, 50, 75%) elucidates their half-metallic ferromagnetic character. Furthermore, the optical performance of the given compounds is explored by optical parameters like dielectric function, optical conductivity, refractive index, reflectivity, absorption, and extinction coefficients. The obtained results make these compounds suitable for optoelectronic applications. It is observed that the determined magnetic moment in La1-xVxAlO3 is mainly due to the V-3d states. The regulated reduction in bandgap (Eg) with the upsurge of V doping and half-metallic ferromagnetic nature makes them appropriate for spintronic and magnetic devices.